N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C26H28N6O4S — CID 66712462

IUPACN-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)nn23)c1
InChIInChI=1S/C26H28N6O4S/c1-25(2,3)31-37(34,35)19-8-6-7-16(13-19)21-11-10-18-15-27-24(30-32(18)21)28-17-9-12-22-20(14-17)29-23(33)26(4,5)36-22/h6-15,31H,1-5H3,(H,28,30)(H,29,33)
InChIKeyUKYBDHQNYBLPCS-UHFFFAOYSA-N
MW520.62 g/mol
LogP4.33
Rot. Bonds5

About N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 66712462) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID66712462
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC NameN-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)nn23)c1
InChIInChI=1S/C26H28N6O4S/c1-25(2,3)31-37(34,35)19-8-6-7-16(13-19)21-11-10-18-15-27-24(30-32(18)21)28-17-9-12-22-20(14-17)29-23(33)26(4,5)36-22/h6-15,31H,1-5H3,(H,28,30)(H,29,33)
InChIKeyUKYBDHQNYBLPCS-UHFFFAOYSA-N
XLogP4.33
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 66712508
N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712522
N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711584
N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide
CID 66711063
N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712752
N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712140
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711712
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711998
N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710929

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 66712462) is N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)nn23)c1.
What is the InChIKey of N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is UKYBDHQNYBLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-25(2,3)31-37(34,35)19-8-6-7-16(13-19)21-11-10-18-15-27-24(30-32(18)21)28-17-9-12-22-20(14-17)29-23(33)26(4,5)36-22/h6-15,31H,1-5H3,(H,28,30)(H,29,33).
What are the key properties of N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 520.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66712462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).